Summary

IMPPAT Phytochemical identifier: IMPHY007557

Phytochemical name: 11beta,13-Dihydrolactucin

Synonymous chemical names:
11(s),13-dihydrolactucin, 11,13-dihydrolactucin, 11beta13-dihydrolactucin

External chemical identifiers:
CID:9970764, ChEBI:90267, ZINC:ZINC000034057461, SureChEMBL:SCHEMBL14215974

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Chemical structure information

SMILES:
OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)O

InChI:
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1

InChIKey:
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N

DeepSMILES:
OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))O

Functional groups:
CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C(=O)C=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(O)CCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3C(C)CCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.161

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Chemical structure download